N,N'-(((2R,2aR,4R,4aR,6aR)-2,4-dimethylhexahydro-1,3,5-trioxa-2a1-azacyclopenta[cd]pentalene-2,4-diyl)bis(methylene))bis(propane-1-sulfonamide)

ID: ALA5267523

Chembl Id: CHEMBL5267523

Max Phase: Preclinical

Molecular Formula: C16H31N3O7S2

Molecular Weight: 441.57

Names and Identifiers

Canonical SMILES:  CCCS(=O)(=O)NC[C@@]1(C)O[C@@H]2CO[C@H]3N2[C@@H]1O[C@]3(C)CNS(=O)(=O)CCC

Standard InChI:  InChI=1S/C16H31N3O7S2/c1-5-7-27(20,21)17-10-15(3)13-19-12(9-24-13)25-16(4,14(19)26-15)11-18-28(22,23)8-6-2/h12-14,17-18H,5-11H2,1-4H3/t12-,13-,14-,15-,16-/m1/s1

Standard InChI Key:  KKOVKGSQHZMKGG-OXGONZEZSA-N

Alternative Forms

1. Parent:

   

   ALA5267523

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 441.57

Molecular Weight (Monoisotopic): 441.1603

AlogP: -0.47

#Rotatable Bonds: 10

Polar Surface Area: 123.27

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.11

CX Basic pKa: ┄

CX LogP: 0.29

CX LogD: 0.28

Aromatic Rings: ┄

Heavy Atoms: 28

QED Weighted: 0.47

Np Likeness Score: -0.08

References

1. Amezawa M, Yamamoto N, Nagumo Y, Kutsumura N, Ishikawa Y, Yanagisawa M, Nagase H, Saitoh T..  (2023)  Design and synthesis of novel orexin 2 receptor agonists with a 1,3,5‑trioxazatriquinane skeleton.,  82  [PMID:36690040] [10.1016/j.bmcl.2023.129151]

Source

Source(1):

• Scientific Literature